Insight into Structural, Electronic, Magnetic, and Elastic Properties of Full-Heusler Alloys Co2YPb (Y = Ti, V, Fe, and Mo): Ab Initio Study
A. Zitouni, G. Remil, B. Bouadjemi, W. Benstaali, T. Lantri, M. Matougui, M. Houari, Z. Aziz, S. Bentata
Abstract
We have studied the structural, electronic, magnetic, and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe, and Mo) with the help of ab initio calculation using Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method which is based on density functional theory (DFT) implemented in the wien2k code with Generalized Gradient Approximation (GGA). For exchange and correlation potential, we have applied a modified version of the potential proposed by Becke—Johnson (mBJ) to our compounds in order to improve the band-gaps and approach them for experimental results. Electronic and magnetic properties show that the full-Heusler Co2YPb (Y = Ti, V, Fe, and Mo) are half-metallic ferromagnetic (HMF) compounds. Elastic properties indicate that Co2YPb is mechanically stable and each compound is ductile in nature.